7Y08

Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2017-11-15
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	67.288, 67.288, 141.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.080 - 1.250
R-factor	0.2364
Rwork	0.236
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.143
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.729	45.083	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.047	0.333
Rmeas	0.055	0.051	0.366
Rpim	0.015	0.016	0.145
Total number of observations	1188785	25244	71080
Number of reflections	88699	2439	12411
<I/σ(I)>	29.2	51.3	4.6
Completeness [%]	98.5	77.4	96
Redundancy	13.4	10.4	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	296	Ammonium sulfate, Sodium malonate